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1-Pyrenecarboxaldehyde
CAS: 3029-19-4 | C17H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3029-19-4
Molecular Formula:
C17H10O
Molecular Mass:
230.27 g/mol
Names and Synonyms:
1-Pyrenecarboxaldehyde
1-Pyrenecarboxaldehyde
3-Pyrenecarboxaldehyde
3-Formylpyrene
3-Pyrenylaldehyde
3-Pyrenealdehyde
1-Formylpyrene
1-Pyrenealdehyde
1-Pyrenecarbaldehyde
NSC 30811
Identifiers:
SMILES:
O=Cc1ccc2ccc3cccc4ccc1c2c34
InChI:
InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H
Key Properties
Boiling Point
287 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
126 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.27 g/mol | CAS Common Chemistry |
| 230.266 g/mol | RDKit | |
| 230.07316494 g/mol | RDKit | |
| Boiling Point | 287 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C2C=CC3=CC=CC=4C=CC1=C2C34 | CAS Common Chemistry |
| InChI | InChI=1S/C17H10O/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=RCYFOPUXRMOLQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126 °C | CAS Common Chemistry |
| Name | 1-Pyrenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.396500000000002 | RDKit |
| Molar Refractivity | 75.53350000000003 | RDKit |
